Reax error: setting for NNEIGHMAXDEF is too small

Dear all,

I was using Reax package for graphene-oxide and water system, but after no more than 1000 steps, I got this error:

ERROR on proc 19: Reax_defs.h setting for NNEIGHMAXDEF is too small (pair_reax.cpp:421)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 19
[7:c06b06] unexpected disconnect completion event from [19:c26b16]
Assertion failed in file …/…/dapl_module_util.c at line 2682: 0

Does anyone have ideas about this?

Xiong wei

The Fortran version has limits to array sizes in the file
the error message mentions. They are set at compile time.
If you exceed them at run-time you get an error. You can
re-compile with bigger limits. Though often these errors
indicate a bad model (your problem). You can also
try the Reax C-version which is more dynamic in its memory.